4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

• ChemBase编号: 559889
• 分子式: C15H24N8O
• 平均质量: 332.40406
• 单一同位素质量: 332.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)NCCC)CC1)C)Cn1ncnc1
• Canonical SMILES: CCCNC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ncnc1
• InChI: InChI=1S/C15H24N8O/c1-3-6-17-15(24)22-7-4-12(5-8-22)14-20-19-13(21(14)2)9-23-11-16-10-18-23/h10-12H,3-9H2,1-2H3,(H,17,24)
• InChIKey: YZRWISDXKNFJSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• IUPAC传统名: 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide
• 别名: 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N-propylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.074315
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.73734814
• LogD (pH = 7.4): -0.73697877
• Log P: -0.73697406
• 摩尔折射率: 103.427 cm^3
• 极化性: 33.56626 Å^3
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.8
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5